4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid

C30H32FN5O6 — CID 155296798

About 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid (PubChem CID 155296798) has the molecular formula C30H32FN5O6 and a molecular weight of 577.61 g/mol. Its IUPAC name is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid
• PubChem CID: 155296798
• Molecular Formula: C30H32FN5O6
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.23
• IUPAC Name: 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid
• SMILES: O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(C(=O)O)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H32FN5O6/c31-23-15-19(30(41)42)1-4-24(23)35-9-7-18(8-10-35)17-33-11-13-34(14-12-33)20-2-3-21-22(16-20)29(40)36(28(21)39)25-5-6-26(37)32-27(25)38/h1-4,15-16,18,25H,5-14,17H2,(H,41,42)(H,32,37,38)/t25-/m0/s1
• InChIKey: UWHJBGXTAUMILW-VWLOTQADSA-N
• XLogP: 1.96
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid (CID 155296798) is 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid is O=C1CC[C@H](N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(C(=O)O)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid?

The InChIKey is UWHJBGXTAUMILW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32FN5O6/c31-23-15-19(30(41)42)1-4-24(23)35-9-7-18(8-10-35)17-33-11-13-34(14-12-33)20-2-3-21-22(16-20)29(40)36(28(21)39)25-5-6-26(37)32-27(25)38/h1-4,15-16,18,25H,5-14,17H2,(H,41,42)(H,32,37,38)/t25-/m0/s1.

What are the key properties of 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid?

4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 577.61 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155296798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).